Information card for entry 4337788

Structure parameters

• Formula: C36 H28 B N3
• Calculated formula: C36 H28 B N3
• SMILES: n12c(cc(c2N=c2[n]([B]1(C=C)C=C)c(cc2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Optoelectronic Tuning of Organoborylazadipyrromethenes via Effective Electronegativity at the Metalloid Center.
• Authors of publication: Berhe, Seare A.; Rodriguez, Marco T.; Park, Eunsol; Nesterov, Vladimir N.; Pan, Hongjun; Youngblood, W. Justin
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 2346 - 2348
• a: 8.8688 ± 0.0011 Å
• b: 18.125 ± 0.002 Å
• c: 19.124 ± 0.002 Å
• α: 62.151 ± 0.002°
• β: 81.553 ± 0.002°
• γ: 80.656 ± 0.002°
• Cell volume: 2673.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No